2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde

C14H10ClN3O2 — CID 154954680

IUPAC2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
SMILESO=CCn1cnc2[nH]cc(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C14H10ClN3O2/c15-10-3-1-9(2-4-10)11-7-16-13-12(11)14(20)18(5-6-19)8-17-13/h1-4,6-8,16H,5H2
InChIKeyCHCORXQPZCWMGY-UHFFFAOYSA-N
MW287.71 g/mol
LogP2.24
Rot. Bonds3

About 2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde

2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde (PubChem CID 154954680) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
PubChem CID154954680
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
SMILESO=CCn1cnc2[nH]cc(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C14H10ClN3O2/c15-10-3-1-9(2-4-10)11-7-16-13-12(11)14(20)18(5-6-19)8-17-13/h1-4,6-8,16H,5H2
InChIKeyCHCORXQPZCWMGY-UHFFFAOYSA-N
XLogP2.24
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
CID 129227192
5-(4-chlorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 129227471
5-(5,6-dichloro-3-pyridinyl)-3-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 154954876
2-[5-(3-chloro-4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]acetaldehyde
CID 154954820
3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 19793718
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
CID 154954752
3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676
2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde
CID 117263455
2-[[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-N-methylacetamide
CID 8573262
2-(8-hydroxy-4-oxoquinazolin-3-yl)acetaldehyde
CID 117264556
5-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
CID 139222824
5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
CID 24674180

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde?
The IUPAC name of 2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde (CID 154954680) is 2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde is O=CCn1cnc2[nH]cc(-c3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde?
The InChIKey is CHCORXQPZCWMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c15-10-3-1-9(2-4-10)11-7-16-13-12(11)14(20)18(5-6-19)8-17-13/h1-4,6-8,16H,5H2.
What are the key properties of 2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde?
2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde has a molecular weight of 287.71 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde is sourced from PubChem (CID 154954680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).